GENERAL INFO

Title: 000288329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN3O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1440.01986605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3053 1.6091 0.0807 5.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1773 -94.8338 -88.2765 -6.8084 3.6739 3.8112

JOB |

Energies

Energy Value Units
SCF Done: -1440.01990489 Eh
Zero-point correction 0.099181 Eh
Thermal correction to Energy 0.111733 Eh
Thermal correction to Enthalpy 0.112678 Eh
Thermal correction to Gibbs Free Energy 0.057018 Eh
Sum of electronic and zero-point Energies -1439.920724 Eh
Sum of electronic and thermal Energies -1439.908171 Eh
Sum of electronic and thermal Enthalpies -1439.907227 Eh
Sum of electronic and thermal Free Energies -1439.962887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4723 -0.8934 -0.0093 5.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3011 -98.9154 -86.5285 5.7444 -0.0619 -0.0301

Report data Creative Commons License
This HTML file Creative Commons License